26175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 13 13 13 14 14 15 15 15 9 14 11 14 12 15 6 26 27 6 7 16 17 13 18 8 10 9 19 11 12 20 12 21 22 23 24 25 28 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 6 4 5 13 18 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7.8133 7.8133 6.001 2.5369 4.269 3.403 5.135 6.001 6.8671 5.135 6.8671 6.001 3.403 8.3969 5.135 3.8705 4.6675 2.6668 6.001 4.5981 4.023 3.403 2.783 8.8578 8.8578 2 2.5369 5.445 4.5981 4.825 -1.2447 0.3647 1.56 -1.44 -1.44 -0.94 -0.94 -1.44 -0.94 0.06 0.06 0.56 0.06 -0.44 2.06 -1.915 -1.915 -0.515 -2.06 0.37 0.06 0.68 0.06 -0.8547 -0.0253 -1.13 -2.06 2.5969 2.37 1.5231 3 8 8 8 8 8 8 6 7 7 8 9 10 11 18 8 10 9 11 12 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 212 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723000000000000000000000000000000120000000300000000000000048010000001E00100000000C2CC19807320E804004008002204200000208002020000088800688881D272284B11BA0302225D0150EA80790F0BD0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-propanamine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 [2-(7-methoxy-1,3-benzodioxol-5-yl)-1-methyl-ethyl]amine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 YQYUWUKDEVZFDB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 209.105193 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H15NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 209.2417 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC2=C(C(=C1)OC)OCO2)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC2=C(C(=C1)OC)OCO2)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 53.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 209.105193 15 1 0 1 0 0 0 0 1 1